THE M6S8L6 CLUSTERS - AN EXAMPLE IN CLUSTER AND CONDENSED-PHASE CHEMISTRY

被引：15

作者：

ARRATIA-PEREZ, R

机构：

[1] Facultad de Química, Pontificia Universidad Católica de Chile, Santiago, 22

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 213卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)89158-E

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Dirac molecular orbital calculations (DSW-Xalpha) on the octahedral molecular cluster models M6S8L6 (M=Mo, W; and L=two-electron ligand sigma donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8 (PEt3) 6, W6S8 (PEt3)6, and of the solid AMo6S8 (A = Pb, Sn) superconducting ternary phases.

引用

页码：547 / 553

页数：7

共 40 条

[1] RELATIVISTIC ELECTRONIC-STRUCTURE OF STAGGERED AND ECLIPSED CONFORMATIONS OF OCTACHLORODIOSMATE(III) [J].